Ilaria Ciofini

Orcid: 0000-0002-5391-4522

According to our database1, Ilaria Ciofini authored at least 22 papers between 2008 and 2024.

Collaborative distances:
  • Dijkstra number2 of five.
  • Erdős number3 of four.

Timeline

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Bibliography

2024
Computed versus experimental energy barriers in solution: Influence of the type of the density functional approximation.
J. Comput. Chem., 2024

Preface of Carlo Adamo's virtual special issue.
J. Comput. Chem., 2024

2023
Concerted versus stepwise proton transfer reactions in the [2, 2′-bipyridyl]-3-3′-diol molecule: A static and dynamic ab-initio investigation.
J. Comput. Chem., 2023

2022
Modeling the spectral properties of poly(x-phenylenediamine) conducting polymers using a combined TD-DFT and electrostatic embedding approach.
J. Comput. Chem., 2022

Following the density evolution using real time density functional theory and density based indexes: Application to model push-pull molecules.
J. Comput. Chem., 2022

2021
A combined Monte Carlo/DFT approach to simulate UV-vis spectra of molecules and aggregates: Merocyanine dyes as a case study.
J. Comput. Chem., 2021

Modeling UV-Vis spectra of low dimensional materials using electrostatic embedding: The case of CdSe.
J. Comput. Chem., 2021

Assessing challenging intra- and inter-molecular charge-transfer excitations energies with double-hybrid density functionals.
J. Comput. Chem., 2021

Cover Image.
J. Comput. Chem., 2021

2020
Improving the heterointerface in hybrid organic-inorganic perovskite solar cells by surface engineering: Insights from periodic hybrid density functional theory calculations.
J. Comput. Chem., 2020

An electron density based analysis to establish the electronic adiabaticity of proton coupled electron transfer reactions.
J. Comput. Chem., 2020

Double hybrids and time-dependent density functional theory: An implementation and benchmark on charge transfer excited states.
J. Comput. Chem., 2020

2019
Photophysical properties of fluorescent imaging biological probes of nucleic acids: SAC-CI and TD-DFT Study.
J. Comput. Chem., 2019

Using density based indexes to characterize excited states evolution.
J. Comput. Chem., 2019

Excited state tracking during the relaxation of coordination compounds.
J. Comput. Chem., 2019

2018
How are the charge transfer descriptors affected by the quality of the underpinning electronic density?
J. Comput. Chem., 2018

2017
Theoretical approaches for predicting the color of rigid dyes in solution.
J. Comput. Chem., 2017

Comparing the performance of TD-DFT and SAC-CI methods in the description of excited states potential energy surfaces: An excited state proton transfer reaction as case study.
J. Comput. Chem., 2017

Charge transfer excitations in TDDFT: A ghost-hunter index.
J. Comput. Chem., 2017

2016
Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach.
J. Comput. Chem., 2016

2013
Chemically intuitive indices for charge-transfer excitation based on SAC-CI and TD-DFT calculations.
J. Comput. Chem., 2013

2008
Revisiting the relationship between the bond length alternation and the first hyperpolarizability with range-separated hybrid functionals.
J. Comput. Chem., 2008


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